| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3121549
Max Phase: Preclinical
Molecular Formula: C26H30N2O2
Molecular Weight: 402.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1c(C2C3=C(CCC(C)(C)C3=O)NC3=C2C(=O)C(C)(C)CC3)cc2ccccc21
Standard InChI: InChI=1S/C26H30N2O2/c1-25(2)12-10-16-20(23(25)29)22(19-14-15-8-6-7-9-18(15)28(19)5)21-17(27-16)11-13-26(3,4)24(21)30/h6-9,14,22,27H,10-13H2,1-5H3
Standard InChI Key: PHHBRCUQSPVIJI-UHFFFAOYSA-N
Associated Targets(non-human)
Stomach 183 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 402.54 | Molecular Weight (Monoisotopic): 402.2307 | AlogP: 5.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.72 | Np Likeness Score: -0.01 |
References
| 1. Gündüz MG, Işli F, El-Khouly A, Yıldırım S, Öztürk Fincan GS, Şimşek R, Şafak C, Sarıoğlu Y, Öztürk Yıldırım S, Butcher RJ.. (2014) Microwave-assisted synthesis and myorelaxant activity of 9-indolyl-1,8-acridinedione derivatives., 75 [PMID:24534541] [10.1016/j.ejmech.2014.01.059] |
Source
Source(1):